Gaussian 09 GINC-KIMIK2027 CBGUSER 000288517 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 428.26929999999965 0 1 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27418.inp" -scrdir="/scratch/" chk=000288517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 32 33 33 33 8 13 15 9 10 9 10 11 12 15 11 16 30 31 14 34 13 35 36 37 38 17 18 19 20 21 22 39 23 40 24 25 26 41 27 42 29 43 29 44 31 45 30 46 28 47 28 48 33 49 32 32 50 51 52 53 1.4368 1.4558 1.2161 1.2162 1.2179 1.2168 1.2159 1.4974 1.4924 1.4066 1.5114 1.4519 1.487 1.4854 1.5208 1.1302 1.5343 1.1141 1.1157 1.1037 1.1045 1.4046 1.3994 1.5071 1.4043 1.4104 1.3964 1.0884 1.3986 1.0943 1.3975 1.3998 1.3967 1.0879 1.3916 1.0917 1.3995 1.0895 1.3974 1.0894 1.4052 1.1004 1.4043 1.1014 1.4023 1.0893 1.4064 1.0894 1.4931 1.0891 1.4011 1.4004 1.104 1.0995 1.0978 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 11 11 12 1 1 11 3 3 5 4 4 6 7 7 7 8 8 14 7 7 7 13 13 35 1 1 1 12 12 37 11 11 17 2 2 7 8 8 20 14 14 22 14 14 23 15 15 24 16 16 26 16 16 27 17 17 29 18 18 29 19 19 31 19 19 30 20 20 28 21 21 28 26 26 27 22 22 23 9 9 25 10 10 24 30 30 31 28 28 28 51 51 52 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 13 12 15 15 11 16 16 5 30 30 6 31 31 8 14 34 14 34 34 13 35 36 35 36 36 12 37 38 37 38 38 17 18 18 7 19 19 20 21 21 22 39 39 23 40 40 24 25 25 26 41 41 27 42 42 29 43 43 29 44 44 31 45 45 30 46 46 28 47 47 28 48 48 27 33 33 23 49 49 25 32 32 24 32 32 31 50 50 51 52 53 52 53 53 109.4763 113.6352 122.2515 116.9399 109.6684 105.1127 117.4726 125.9465 117.077 116.9764 125.8563 116.8792 117.2626 106.4984 108.6049 109.4608 118.4266 104.7322 108.852 109.0325 107.8035 109.939 111.2428 111.3235 107.4276 109.2489 109.6685 101.1551 112.5839 113.2471 110.3083 117.9045 122.3983 119.6971 121.3527 121.5668 116.8461 122.565 117.2425 119.8989 120.0923 120.4153 119.4905 120.0262 120.1717 119.8018 119.8245 119.1984 120.8672 119.6564 121.3828 118.9595 119.8772 119.4784 120.6443 120.105 119.8947 120.0003 120.238 119.7082 120.0538 119.0068 121.0361 119.957 118.9307 121.0633 120.0059 120.7773 119.2615 119.9601 120.5576 119.6366 119.8055 119.2176 120.8601 119.9222 119.8389 120.014 120.1471 119.3043 119.1748 121.5203 119.1626 119.3703 121.4669 118.2001 120.8618 120.9381 111.5042 112.8804 111.0844 106.9464 107.1534 106.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 8 8 8 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 1 1 1 16 16 16 1 1 11 11 3 3 5 5 4 4 6 6 7 7 8 8 34 34 7 7 7 35 35 35 36 36 36 11 11 18 18 11 11 17 17 2 2 7 7 8 8 21 21 8 8 20 20 14 14 39 39 14 14 40 40 15 15 25 25 15 15 24 24 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 26 26 26 27 27 27 9 9 25 25 10 10 24 24 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 30 30 30 30 31 31 31 31 8 8 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 16 16 16 16 30 30 30 30 31 31 31 31 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 30 30 30 30 28 28 28 28 28 28 28 28 33 33 33 33 33 33 32 32 32 32 32 32 32 32 11 16 12 37 38 8 14 34 8 14 34 13 35 36 13 35 36 2 19 2 19 7 14 34 7 14 34 20 21 20 21 25 32 25 32 24 32 24 32 17 18 17 18 17 18 1 37 38 1 37 38 1 37 38 22 39 22 39 23 40 23 40 24 25 24 25 26 41 26 41 27 42 27 42 29 43 29 43 29 44 29 44 31 45 31 45 30 46 30 46 28 47 28 47 28 48 28 48 23 49 23 49 22 49 22 49 10 32 10 32 9 32 9 32 27 33 27 33 26 33 26 33 51 52 53 51 52 53 31 50 31 50 30 50 30 50 -67.6661 165.178 63.1325 -60.7018 -177.1991 -55.7815 72.7947 -168.484 93.6354 -137.7885 -19.0672 53.3431 -67.5428 175.6417 -97.7971 141.317 24.5014 -163.8511 21.6276 -15.3745 170.1041 61.5867 -61.0073 177.5095 -178.5512 58.8547 -62.6285 140.5635 -45.6734 18.3303 -167.9065 -1.7768 177.9512 178.1211 -2.1509 -5.6582 174.4942 174.8107 -5.0369 81.0331 -99.0939 -157.4366 22.4364 -38.0711 141.8019 -54.8427 67.2545 -166.7455 63.9154 -173.9874 -47.9875 -176.3031 -54.2059 71.794 179.4764 -1.0359 -0.4001 179.0876 -179.265 0.5379 0.6058 -179.5913 -93.9741 82.2486 80.5347 -103.2426 172.1239 -8.29 -1.4791 178.107 -172.9677 6.97 0.9697 -179.0926 -0.0178 179.9039 -179.5102 0.4115 -0.3958 179.5953 179.8005 -0.2084 177.1237 -2.747 0.9652 -178.9054 -176.7786 3.2909 -0.5964 179.4731 1.0048 -179.3813 -178.5914 1.0225 0.0269 179.8179 -179.9101 -0.1191 0.2303 -179.8266 -179.6913 0.2518 -0.0238 -179.9669 179.9852 0.0421 179.1478 -1.008 -0.9801 178.8641 179.9738 0.2524 -0.095 -179.8163 -0.0141 -179.9313 -179.6254 0.4574 -0.5051 179.4129 179.7043 -0.3777 -125.4776 -5.0593 115.0734 54.6057 175.0241 -64.8433 179.9926 0.001 -0.2857 179.7227 -179.4882 0.5033 0.6678 -179.3406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 296 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 147906 LenC2= 23359 LenP2D= 70578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.93D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00278 0.00534 0.00564 0.00763 0.00833 0.01014 0.01064 0.01436 0.01497 0.01546 0.01599 0.01642 0.01721 0.01799 0.01903 0.01948 0.01996 0.02020 0.02049 0.02057 0.02059 0.02070 0.02075 0.02078 0.02091 0.02095 0.02096 0.02101 0.02102 0.02109 0.02116 0.02117 0.02120 0.02125 0.02134 0.02161 0.02574 0.02874 0.04183 0.04548 0.04776 0.05439 0.05955 0.06285 0.06762 0.07105 0.07183 0.07229 0.08736 0.08869 0.08962 0.09870 0.11131 0.11458 0.13136 0.15264 0.15620 0.15706 0.15967 0.15994 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16018 0.16037 0.16121 0.16178 0.19031 0.19918 0.20692 0.21856 0.21998 0.22022 0.22123 0.22449 0.22849 0.23389 0.23523 0.23586 0.23691 0.24223 0.24353 0.24981 0.24989 0.25002 0.25007 0.25043 0.25336 0.25777 0.27380 0.28001 0.28282 0.29044 0.30573 0.30973 0.31184 0.31693 0.32074 0.32253 0.32480 0.33028 0.33194 0.33209 0.33254 0.33321 0.33512 0.33561 0.33684 0.33806 0.33888 0.33944 0.34587 0.34717 0.34821 0.34872 0.34880 0.34886 0.34906 0.34961 0.35222 0.36058 0.36830 0.38880 0.39476 0.41186 0.41338 0.41625 0.41670 0.41755 0.42235 0.44352 0.44675 0.44958 0.45067 0.45422 0.45546 0.45710 0.45775 0.45884 0.46002 0.46650 0.48571 0.50394 0.70424 0.90892 0.96516 0.96931 0.97168 RFO step: Lambda=-1.86829522D-08. 1 2 0.00035938 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.85603 2.79997 2.40234 2.43326 2.44148 2.43469 2.43127 2.83165 2.80659 2.63692 2.82798 2.70531 2.82064 2.81384 2.90488 2.08497 2.90954 2.08416 2.08069 2.08857 2.08455 2.68320 2.68310 2.85718 2.68327 2.68635 2.66726 2.07241 2.66913 2.06614 2.66835 2.67378 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-2.95379 1.10474 -0.99059 2.51585 -0.71088 0.24882 -2.97792 0.01374 -3.13513 -3.12799 0.00632 -0.11371 3.01803 3.04070 -0.11074 1.62426 -1.54487 -2.49715 0.61691 -0.43814 2.67592 -1.01016 1.10411 -3.01130 1.06785 -3.10107 -0.93329 -3.08327 -0.96900 1.19878 -3.13886 0.02178 0.02905 -3.09348 -3.13887 -0.02633 -0.02485 3.08769 -2.20030 0.81454 0.88668 -2.38167 3.02488 -0.13756 -0.03171 3.08903 -3.04651 0.10404 0.01263 -3.12000 -0.01057 3.13972 3.11241 -0.02049 0.00234 3.13542 -3.11005 0.02304 3.03722 -0.06590 0.02414 -3.07897 -3.04705 0.07934 -0.02955 3.09684 0.02665 -3.13493 -3.09465 0.02694 0.01247 -3.13704 -3.13823 -0.00455 -0.01243 -3.13906 3.12040 -0.00623 0.01654 -3.14004 -3.11651 0.01010 3.12246 -0.00888 -0.05697 3.09487 -3.12900 0.02021 0.02770 -3.10628 -0.00177 3.13566 -3.12325 0.01418 -0.01785 3.12788 3.13168 -0.00577 -2.15058 -0.04943 2.04833 0.98670 3.08785 -1.09757 -3.13891 -0.00156 -0.00489 3.13246 -3.13221 0.01364 -0.00088 -3.13822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001875 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 32 33 33 33 8 13 15 9 10 9 10 11 12 15 11 16 30 31 14 34 13 35 36 37 38 17 18 19 20 21 22 39 23 40 24 25 26 41 27 42 29 43 29 44 31 45 30 46 28 47 28 48 33 49 32 32 50 51 52 53 1.5113 1.4817 1.2713 1.2876 1.292 1.2884 1.2866 1.4984 1.4852 1.3954 1.4965 1.4316 1.4926 1.489 1.5372 1.1033 1.5397 1.1029 1.1011 1.1052 1.1031 1.4199 1.4198 1.512 1.4199 1.4216 1.4115 1.0967 1.4124 1.0934 1.412 1.4149 1.4125 1.094 1.406 1.0927 1.4132 1.0953 1.4132 1.0957 1.4105 1.0928 1.4082 1.0933 1.4151 1.0967 1.4214 1.0972 1.5185 1.0955 1.4082 1.4058 1.0928 1.1062 1.1036 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 11 11 12 1 1 11 3 3 5 4 4 6 7 7 7 8 8 14 7 7 7 13 13 35 1 1 1 12 12 37 11 11 17 2 2 7 8 8 20 14 14 22 14 14 23 15 15 24 16 16 26 16 16 27 17 17 29 18 18 29 19 19 31 19 19 30 20 20 28 21 21 28 26 26 27 22 22 23 9 9 25 10 10 24 30 30 31 28 28 28 51 51 52 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 13 12 15 15 11 16 16 5 30 30 6 31 31 8 14 34 14 34 34 13 35 36 35 36 36 12 37 38 37 38 38 17 18 18 7 19 19 20 21 21 22 39 39 23 40 40 24 25 25 26 41 41 27 42 42 29 43 43 29 44 44 31 45 45 30 46 46 28 47 47 28 48 48 27 33 33 23 49 49 25 32 32 24 32 32 31 50 50 51 52 53 52 53 53 107.3459 114.1096 123.0827 116.5481 110.6651 109.4589 120.407 124.7629 117.6452 117.5918 124.5503 117.4433 118.002 105.7338 113.0648 106.8209 117.7589 104.3539 108.2932 108.3831 108.6269 108.3541 110.7376 110.8271 109.8394 109.0907 109.8269 104.0405 110.9805 112.0499 110.6139 118.4509 122.9252 118.6058 122.4883 118.566 118.868 121.9755 119.012 118.8361 120.9762 120.6808 118.3342 120.3542 119.5576 120.0675 121.6966 118.2436 119.6628 120.0349 121.3539 118.6008 120.1831 119.0827 120.7323 120.0163 119.6301 120.3517 120.5953 119.4568 119.9462 119.2426 121.1842 119.5367 119.0844 120.7761 120.1337 121.7821 118.793 119.4151 121.7529 118.9027 119.3429 117.383 121.6074 121.0091 119.4282 120.2209 120.3453 118.9333 118.3352 122.7302 118.6222 118.781 122.5943 116.6664 121.5356 121.7975 111.4443 111.474 111.3607 107.716 107.0151 107.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 13 13 8 8 8 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 1 1 1 16 16 16 1 1 11 11 3 3 5 5 4 4 6 6 7 7 8 8 34 34 7 7 7 35 35 35 36 36 36 11 11 18 18 11 11 17 17 2 2 7 7 8 8 21 21 8 8 20 20 14 14 39 39 14 14 40 40 15 15 25 25 15 15 24 24 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 26 26 26 27 27 27 9 9 25 25 10 10 24 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 30 30 30 30 31 31 31 8 8 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 16 16 16 16 30 30 30 30 31 31 31 31 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 30 30 30 30 28 28 28 28 28 28 28 28 33 33 33 33 33 33 32 32 32 32 32 32 32 11 16 12 37 38 8 14 34 8 14 34 13 35 36 13 35 36 2 19 2 19 7 14 34 7 14 34 20 21 20 21 25 32 25 32 24 32 24 32 17 18 17 18 17 18 1 37 38 1 37 38 1 37 38 22 39 22 39 23 40 23 40 24 25 24 25 26 41 26 41 27 42 27 42 29 43 29 43 29 44 29 44 31 45 31 45 30 46 30 46 28 47 28 47 28 48 28 48 23 49 23 49 22 49 22 49 10 32 10 32 9 32 9 32 27 33 27 33 26 33 26 33 51 52 53 51 52 53 31 50 31 50 30 50 30 -66.0654 158.9455 62.1363 -59.7038 -178.1247 -58.3746 71.8575 -169.1216 92.7831 -136.9848 -17.9639 57.1839 -63.1986 177.5156 -95.9544 143.663 24.3773 -153.6977 29.555 -3.1843 -179.9315 61.3943 -66.0677 173.8784 -169.2474 63.2905 -56.7634 144.1461 -40.738 14.2558 -170.6283 0.7846 -179.6325 -179.2259 0.357 -6.5177 172.9208 174.2139 -6.3476 93.046 -88.5253 -143.0934 35.3352 -25.1203 153.3084 -57.8845 63.2551 -172.5406 61.1754 -177.685 -53.4807 -176.664 -55.5244 68.6799 -179.8431 1.2472 1.6592 -177.2505 -179.8453 -1.4989 -1.4189 176.9275 -126.0524 46.6876 50.8237 -136.4363 173.3089 -7.8842 -1.8153 176.9916 -174.548 5.9627 0.7228 -178.7664 -0.6036 179.8949 178.331 -1.1705 0.1336 179.648 -178.2044 1.31 174.0227 -3.7699 1.3835 -176.4091 -174.5829 4.5449 -1.6907 177.437 1.5269 -179.6177 -177.3127 1.5427 0.7136 -179.74 -179.8057 -0.2592 -0.7098 -179.8563 178.7881 -0.3584 0.9442 -179.9104 -178.5678 0.5776 178.9039 -0.512 -3.2666 177.3175 -179.2812 1.1552 1.5853 -177.9783 -0.1029 179.6579 -178.9513 0.8094 -1.021 179.2167 179.4345 -0.3277 -123.1952 -2.8083 117.3854 56.557 176.9438 -62.8624 -179.8464 -0.0891 -0.2803 179.477 -179.4626 0.7808 -0.0476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.26929999999965 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1465592 0.0992280 0.0829335 -18.76798 -14.24793 -14.24528 -14.07472 -14.05843 -10.02997 -10.00318 -10.00313 -10.00197 -9.97268 -9.97227 -9.97085 -9.96939 -9.96885 -9.95515 -9.94739 -9.92995 -9.91897 -9.91687 -9.91565 -9.91448 -9.91187 -9.91096 -9.90962 -9.90521 -9.90480 -9.90385 -9.88956 -1.20032 -1.19776 -1.03168 -1.02926 -1.02541 -1.00679 -0.88807 -0.86450 -0.83325 -0.79860 -0.79323 -0.78033 -0.77266 -0.72031 -0.70482 -0.69370 -0.68819 -0.68622 -0.68241 -0.67493 -0.65102 -0.63250 -0.61009 -0.58343 -0.56587 -0.55783 -0.55472 -0.55000 -0.53330 -0.53008 -0.52996 -0.52608 -0.51340 -0.50432 -0.49671 -0.49190 -0.48846 -0.48453 -0.48227 -0.47185 -0.46748 -0.45664 -0.44468 -0.43538 -0.42737 -0.41864 -0.41527 -0.40998 -0.40754 -0.39789 -0.39512 -0.39319 -0.39057 -0.38751 -0.38439 -0.38095 -0.37816 -0.37602 -0.36813 -0.35904 -0.34386 -0.34038 -0.33509 -0.32568 -0.31855 -0.31661 -0.31403 -0.30338 -0.30281 -0.30104 -0.29589 -0.29273 -0.28806 -0.28404 -0.27984 -0.26826 -0.26541 -0.25289 -0.24533 -0.24171 -0.23476 -0.23010 -0.22601 -0.18221 -0.15182 -0.14344 -0.08509 -0.06320 -0.05734 -0.05524 -0.04771 -0.03889 -0.03778 0.01813 0.03233 0.04899 0.05712 0.07026 0.07201 0.07392 0.07577 0.08201 0.08936 0.09201 0.09718 0.09947 0.10409 0.10612 0.11772 0.12200 0.12643 0.12871 0.13159 0.13389 0.13580 0.13682 0.14331 0.14522 0.15388 0.15647 0.16356 0.16623 0.16685 0.17218 0.17321 0.18017 0.18240 0.18530 0.19195 0.19443 0.20004 0.20438 0.21124 0.21634 0.22173 0.22797 0.23557 0.23789 0.23874 0.24171 0.24723 0.25429 0.25746 0.26191 0.26615 0.26735 0.27120 0.27536 0.27706 0.27972 0.28730 0.28781 0.29084 0.29893 0.30332 0.31107 0.31671 0.31965 0.32390 0.32690 0.33164 0.33589 0.34077 0.34187 0.34784 0.35234 0.35570 0.35906 0.36411 0.36732 0.36855 0.37203 0.37504 0.37720 0.38331 0.38667 0.38951 0.39185 0.39925 0.40595 0.40980 0.41376 0.41858 0.42056 0.42208 0.42698 0.43024 0.43674 0.44030 0.44918 0.45804 0.46605 0.46935 0.48450 0.48705 0.49857 0.50365 0.50863 0.51321 0.51590 0.52107 0.52282 0.52765 0.52917 0.53308 0.54393 0.55163 0.55570 0.56282 0.57238 0.58560 0.59661 0.60212 0.60714 0.61911 0.62215 0.62647 0.62994 0.64193 0.64532 0.64688 0.65125 0.65717 0.66128 0.67006 0.67158 0.67496 0.67922 0.69237 0.70128 0.70534 0.71567 0.72598 0.72996 0.73486 0.74314 0.75931 0.76894 0.78026 0.78824 0.79885 0.80393 0.82636 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -4.6613 3.5234 -0.3349 5.8527 -198.3749 -201.2176 -191.6927 2.4620 2.1490 3.7995 -1.2799 -4.1225 5.4024 2.4620 2.1490 3.7995 -113.0096 229.4441 -37.5381 -61.2857 4.7685 42.8797 -64.5312 46.2194 -44.7509 -26.5485 -9615.6024 -6714.0038 -3312.5034 707.3952 112.0845 675.8049 147.2552 -344.1938 137.6781 -2551.1389 -2276.5838 -1465.5465 28.9578 -32.7224 153.7523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.26929999999965 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1441599 0.0907888 0.0809640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 353 353 353 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 147906 LenC2= 23130 LenP2D= 69560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 5.08D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 350 351 351 351 351 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1555.82975009483 -1555.90255572704 -0.072805632202 -1551.09810318844 4.804452538592 -1556.05448856200 -4.956385373556 -1556.22806459954 -0.173576037536 -1556.27315273251 -0.045088132973 -1556.46228624505 -0.189133512544 -1556.53736316308 -0.075076918030 -1556.57880920271 -0.041446039626 -1556.58581994939 -0.007010746676 -1556.58659379089 -0.000773841508 -1556.58690057949 -0.000306788598 -1556.58693203343 -0.000031453940 -1556.58707088023 -0.000138846803 -1556.58707890483 -0.000008024600 -1556.58704990174 0.000029003092 -1556.58708695450 -0.000037052754 -1556.58708980845 -0.000002853951 -1556.58708991319 -0.000000104737 -1556.58708991639 -0.000000003203 -1556.58708991673 -0.000000000342 -1556.58708991696 -0.000000000234 -1556.58708991682 0.000000000146 -1556.58708992 23 1.551287909512e+03 -1.037525740192e+04 3.896190349329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 939524096 MDV= 939244211 LenX= 939244211 LenY= 939106870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83389443e+00 1.38619851e+00 -1.31744467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020892936 0.018231666 0.017509271 0.030098941 0.010486789 0.066313659 -0.062990338 -0.022380973 0.072475987 0.008236140 0.096568599 -0.015646594 0.046417910 -0.063843762 -0.058837257 0.049244505 -0.071365256 -0.047364457 -0.004925224 -0.013774112 0.004155181 0.012644547 -0.014908302 -0.030115933 0.014060408 0.070084512 -0.011942376 -0.046853280 -0.021179892 0.051214544 0.008963801 -0.008436861 0.000242612 0.007511190 0.013808628 0.000528286 -0.004921288 0.004688890 0.006935149 0.000050275 -0.009490686 0.003361168 -0.028074748 -0.000410826 -0.057663789 0.011201892 -0.001922016 0.009748623 0.003733649 -0.002170639 0.000091418 -0.013217729 0.000375090 0.005617854 -0.006874244 0.003948148 0.004060719 0.008664259 0.003004514 0.000362830 -0.000531802 0.002220453 0.009310540 0.008561774 0.002680630 -0.006526580 -0.007457480 0.004641569 0.000018866 0.006316832 0.010028177 -0.007839779 -0.006100411 -0.010353252 0.007468597 0.000042974 -0.001111129 -0.003164011 -0.002202887 0.000793873 0.001055538 -0.002709790 -0.003315286 -0.006267042 -0.001631199 0.008483038 -0.007270810 0.001830143 0.014667989 -0.000220525 -0.008662016 -0.002462094 0.011795943 0.007933952 -0.011825270 -0.009843833 -0.007679438 -0.006998989 -0.006978276 -0.005935140 0.011947533 0.010688276 -0.000874381 -0.005939126 0.002940422 -0.002639737 -0.005544461 -0.007717023 0.002956834 -0.000792561 0.001204132 0.005351922 0.002031568 0.004090036 0.004723142 -0.003522657 -0.000068779 0.001430008 -0.000440313 -0.001805100 0.003426165 0.001635046 -0.001600762 0.000662206 0.000083206 0.000430875 0.002954044 0.000945357 -0.002768508 -0.003648959 0.001985547 -0.000078941 -0.000310196 -0.004301378 -0.000120764 0.003255268 0.000685594 -0.003984748 0.000243586 -0.000930373 -0.004321729 -0.004151578 -0.001622453 0.001524589 -0.000563921 0.003281516 -0.003074363 -0.003199550 0.004593178 0.003617132 -0.004467067 0.000986955 0.000359002 0.002523496 0.000362013 -0.003303830 -0.001524525 -0.004207411 0.001404563 0.096568599 0.020258480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1556.62902188000 -1556.62905440880 -0.000032528798 -1556.62905401505 0.000000393748 -1556.62905431303 -0.000000297980 -1556.62905457512 -0.000000262087 -1556.62905460869 -0.000000033577 -1556.62905461106 -0.000000002367 -1556.62905461151 -0.000000000455 -1556.62905461161 -0.000000000101 -1556.62905461174 -0.000000000129 -1556.62905461 10 1.549460321583e+03 -1.027132831177e+04 3.845434879405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 939524096 MDV= 939244211 LenX= 939244211 LenY= 939106870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831048 -18.830373 -18.825668 -18.825473 -18.818911 -18.768268 -14.241304 -14.236508 -14.075435 -14.066950 -10.035898 -10.015074 -10.013012 -10.010608 -9.982003 -9.980683 -9.977795 -9.975940 -9.969854 -9.955562 -9.953648 -9.938101 -9.924635 -9.922500 -9.922148 -9.921482 -9.918805 -9.916204 -9.913229 -9.909108 -9.907693 -9.907367 -9.894640 -1.140599 -1.136157 -0.997847 -0.985867 -0.981562 -0.979656 -0.890486 -0.865689 -0.837296 -0.794268 -0.793337 -0.774784 -0.773573 -0.720549 -0.704742 -0.692596 -0.689671 -0.686839 -0.680869 -0.677387 -0.652597 -0.634111 -0.610413 -0.587793 -0.564957 -0.560088 -0.557353 -0.557091 -0.537441 -0.530511 -0.516035 -0.502335 -0.498358 -0.497178 -0.493086 -0.491540 -0.488156 -0.486958 -0.482194 -0.470252 -0.465992 -0.452451 -0.445469 -0.440745 -0.425409 -0.417106 -0.415239 -0.410225 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1.712436 1.980617 1.571485 1.553327 1.887633 1.412989 1.675937 1.628694 1.418629 1.334467 1.665068 1.865929 1.822434 1.544509 1.638185 1.883281 2.115939 1.128768 1.626839 1.643669 1.182910 1.716941 1.400847 2.135065 2.397785 1.700333 1.429288 1.781107 1.406096 1.363624 1.439660 1.371831 1.378459 1.241957 1.335448 1.491259 1.695272 1.528282 1.397662 1.972475 1.668649 1.443719 1.490420 1.758604 1.570253 1.596364 1.909678 1.818643 1.710303 1.740191 1.575514 1.687744 1.723533 1.739599 2.052198 1.867938 1.723922 1.833260 1.846253 2.599662 1.734610 2.103446 1.852649 1.917849 1.971193 2.022175 1.807515 1.873987 2.376291 2.011840 1.778553 1.883568 1.883725 1.907243 2.152018 2.118207 1.925748 1.912898 2.073278 2.289942 2.300276 2.063158 2.307174 1.823334 1.904528 2.109022 2.089729 2.044096 2.225576 2.246497 2.012832 2.368606 1.948460 1.931371 2.144504 2.503121 2.741764 2.050622 2.321154 2.236531 3.140213 2.320651 2.370259 2.261426 2.855073 2.476635 2.325502 3.052846 2.483261 2.350539 2.418193 2.359897 2.080350 2.369724 2.205926 2.401313 2.257123 2.345987 2.217551 2.504595 2.404027 2.268988 2.453556 2.376899 2.246703 2.316390 2.337832 2.431119 2.404402 2.429643 2.387954 2.359143 2.403466 2.637197 2.576128 2.665485 2.738484 2.825041 2.888421 2.834737 2.759911 2.618566 2.816484 2.903865 2.876040 2.915076 2.903478 2.894259 2.886075 2.880192 2.902915 2.911067 2.916866 2.883535 2.965563 2.934117 2.880003 2.803321 2.608358 2.976649 2.988259 2.840541 2.958597 2.822003 2.996723 2.711325 2.958831 2.934003 2.851181 2.814586 2.755739 2.802195 2.777584 2.711261 2.563387 2.861435 3.040952 3.715232 2.994429 3.301683 2.937753 3.510559 3.115191 3.126115 3.098229 3.341469 4.517407 4.129154 4.575487 4.218026 5.161758 5.343434 5.351941 5.217642 57.406990 57.409898 57.407364 57.408523 57.411071 57.409365 57.410022 57.409204 57.409273 57.398005 57.407878 57.386489 57.400152 57.403154 57.394924 57.400033 57.384284 57.391683 57.398182 57.398001 57.386661 57.382794 57.382783 80.066959 80.066831 80.072189 80.065927 105.851744 105.850931 105.842749 105.838949 105.842672 105.838146 1.549460321583D+03 PT33740.200S 2018-04-14T13:58:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13250 0.85913 0.95924 0.93088 1.12181 1.18970 1.06687 0.36677 0.36052 0.25198 1.13245 0.85921 0.97277 0.84687 1.18759 1.15403 1.06639 0.37756 0.38008 0.22036 1.13261 0.85891 0.98447 0.90487 0.99756 1.35796 0.99225 0.27074 0.41205 0.24929 1.13260 0.85892 0.98358 0.90508 1.20007 0.93830 1.21035 0.38685 0.16979 0.38422 1.13261 0.85891 0.98400 0.90727 1.08187 1.19278 1.07297 0.32099 0.31491 0.29711 1.13261 0.85891 0.98429 0.90746 1.08671 1.14142 1.11907 0.31642 0.28620 0.32723 1.15933 0.83086 0.82625 0.73634 0.99809 1.05866 0.98531 0.16190 0.22987 0.14623 1.15967 0.83028 0.85631 0.87181 0.92144 0.98370 1.00855 0.07241 0.21139 0.20263 1.15948 0.83052 0.90088 0.55685 0.98218 1.02704 0.97839 0.19535 0.18334 0.15180 1.15948 0.83052 0.90093 0.55712 1.00381 0.97478 1.00882 0.23401 0.06236 0.23456 1.17438 0.81381 0.72561 0.73765 0.82326 0.90746 0.83177 0.09721 0.15336 0.06987 1.17428 0.81420 0.73056 0.65186 0.87420 0.87854 0.89388 0.08859 0.13692 0.15947 1.17440 0.81411 0.75229 0.59269 0.87949 0.93755 0.77975 0.11337 0.16709 0.09307 1.17433 0.81387 0.75313 0.36668 0.92013 0.84276 0.84948 -0.24342 -0.00852 0.01140 1.17442 0.81388 0.78824 0.26400 0.84031 0.82860 0.86476 0.11257 0.15797 0.09184 1.17436 0.81399 0.76583 0.32816 0.86881 0.83150 0.88892 -0.10000 0.15687 -0.16757 1.17434 0.81396 0.75185 0.54659 0.91463 0.86554 0.85526 0.19420 0.17010 0.12322 1.17434 0.81395 0.75237 0.55944 0.91528 0.85109 0.86859 0.17707 0.08924 0.17887 1.17430 0.81379 0.75778 0.41626 0.84979 0.92573 0.85196 0.03584 -0.23022 0.00647 1.17430 0.81403 0.75040 0.51663 0.91227 0.83937 0.89801 0.20738 0.17303 0.06213 1.17433 0.81403 0.75077 0.54068 0.88846 0.81048 0.93793 0.08810 0.16979 0.21444 1.17438 0.81410 0.75470 0.52555 0.91405 0.85034 0.85911 0.08171 0.09745 0.17120 1.17438 0.81407 0.75451 0.52784 0.91864 0.85746 0.84673 0.13543 0.15247 0.07503 1.17436 0.81386 0.75301 0.60336 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1.17439 0.81405 0.75132 0.55351 0.90564 0.80846 0.89684 0.20281 0.19406 0.03854 1.17441 0.81407 0.75692 0.38893 0.88046 0.80489 0.88972 -0.10248 0.11126 -0.16661 1.17443 0.81415 0.75646 0.54270 0.85957 0.87546 0.86547 0.05784 0.15255 0.13951 1.17439 0.81391 0.76712 0.37526 0.87632 0.78935 0.90842 0.04792 -0.05475 -0.13339 1.17438 0.81390 0.76596 0.37172 0.84995 0.92773 0.79954 0.09006 -0.23236 0.00791 1.17435 0.81391 0.75407 0.64034 0.81707 0.92282 0.88122 0.17553 0.15979 0.17385 1.17420 0.81433 0.72323 0.73056 0.91242 0.90910 0.90901 0.21234 0.20482 0.21830 0.51405 0.22487 0.51237 0.22699 0.50453 0.22176 0.51095 0.24673 0.51216 0.26068 0.51661 0.24932 0.51098 0.20120 0.51889 0.23799 0.51265 0.22646 0.51487 0.24541 0.51556 0.25393 0.50425 0.17700 0.50061 0.17524 0.51643 0.25290 0.51583 0.25437 0.51521 0.24964 0.49554 0.16388 0.50809 0.26252 0.51135 0.26419 0.50762 0.26079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234462 -0.244010 -0.180295 -0.198423 -0.183492 -0.177446 -0.131997 -0.126381 0.021388 0.020160 -0.346880 -0.412833 -0.298240 0.540047 0.110035 0.429971 -0.420167 -0.380460 0.361999 -0.351794 -0.392951 -0.245837 -0.240957 -0.501887 -0.521649 -0.435095 -0.339627 0.448444 -0.238133 0.435451 0.431199 -0.512948 -0.808305 0.261078 0.260643 0.273702 0.242321 0.227161 0.234067 0.287818 0.243120 0.260894 0.239719 0.230506 0.318750 0.324149 0.230670 0.229807 0.235149 0.340580 0.229391 0.224460 0.231590 0.00000 -1.79615779e+00 1.58478717e+00 -2.31287666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5654 4.0281 -0.5879 6.1167 -198.9842 -199.7190 -197.2033 9.0889 0.3669 9.8910 -0.3487 -1.0835 1.4322 9.0889 0.3669 9.8910 -84.5243 251.0419 -52.3366 -99.3315 35.8379 28.2142 -77.8092 65.3699 -66.8909 -5.7787 -9569.0201 -6766.2800 -3981.5643 1210.7690 -122.3666 1156.4743 433.8247 -467.9690 374.2077 -2782.0509 -2415.1808 -1614.9652 188.5775 -191.7614 321.3218 0 -1556.6290546 7.565E-9 1.066E-5 -0.2592571,-0.8055764,1.0648335,6.7573782,0.272785,7.353753 C01 [X(C23H20N4O6)] -1.7961578 1.5847872 -0.2312877 @ 0.000027360 -0.000026067 -0.000032128 0.000008110 0.000005311 0.000010988 -0.000001742 -0.000001009 0.000006297 -0.000011423 0.000021430 -0.000007068 0.000001684 0.000001504 -0.000001679 -0.000005391 -0.000000085 -0.000003194 0.000020132 0.000017784 0.000041807 -0.000007904 0.000039068 -0.000000124 -0.000001591 -0.000006495 -0.000013813 0.000015222 -0.000025167 0.000003028 -0.000048308 -0.000022850 -0.000025594 0.000010490 -0.000005256 -0.000002694 0.000000175 0.000000517 0.000007172 0.000013891 -0.000009092 0.000001778 -0.000008591 -0.000021317 -0.000026310 0.000006140 -0.000001855 0.000022461 -0.000006561 0.000004167 -0.000001461 0.000002344 0.000009421 0.000005233 0.000003027 0.000018412 -0.000011327 0.000005352 0.000003614 0.000002723 0.000005930 0.000002886 0.000000365 -0.000005125 0.000008161 -0.000007554 -0.000004324 -0.000005483 0.000007838 -0.000001940 0.000006854 0.000004471 0.000013695 -0.000026169 0.000000964 0.000004281 -0.000001569 0.000004812 -0.000001450 0.000002810 -0.000006773 -0.000012024 0.000000667 0.000009285 0.000007958 -0.000006213 -0.000000109 -0.000012920 0.000015932 0.000011283 -0.000001354 -0.000007084 0.000006244 0.000005461 -0.000001432 -0.000014630 -0.000003920 0.000002047 0.000000888 -0.000001871 0.000000155 -0.000002017 0.000003380 -0.000001020 0.000003390 0.000002782 0.000001592 0.000002666 0.000003319 0.000000625 -0.000001773 0.000000200 -0.000000672 0.000000004 -0.000004351 -0.000002877 0.000000872 -0.000005266 -0.000000815 -0.000006339 -0.000001924 0.000000759 -0.000000904 -0.000001305 0.000000540 0.000000986 -0.000001771 -0.000000153 0.000001036 0.000002288 0.000001114 0.000000333 -0.000002482 -0.000004369 -0.000005303 -0.000001217 0.000006372 -0.000000835 -0.000002052 0.000001938 0.000001800 -0.000000199 0.000002882 0.000003593 -0.000001900 -0.000000629 0.000001510 -0.000001585 -0.000000973 -0.000003006 -0.000000331 -0.000001987 0.000007226 -0.000004259 0.000003788 0.000003265 0.000001860 0.000000288 0.000000317 428.26929999999965 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000288517 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H20N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.26929999999965 0 1 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28927.inp" -scrdir="/scratch/" chk=000288517-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000058 0.094742 0.023527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3319.8040506179 370 872 370 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H20N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.26929999999965 AuxInfo=1/0/N:33,29,22,23,17,18,26,27,20,21,12,13,24,25,32,28,14,19,16,31,30,11,15,7,8,10,9,2,4,6,3,5,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(26,27)(29,30,31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1NNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3s5;s4s6;s7s8;s7;s1s12;s11;s2s7;s8;s14;s14;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26s27;s22s23;s9s25;s10s24;s30s31;s28;s11;s12;s12;s13;s13;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s29;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1441599 0.0907888 0.0809640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 147906 LenC2= 23130 LenP2D= 69560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 5.08D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 352 352 352 353 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1555.83319197631 -1555.91057488915 -0.077382912845 -1551.11515568661 4.795419202541 -1555.92914918512 -4.813993498510 -1554.29259111376 1.636558071368 -1556.38566044768 -2.093069333927 -1555.73954307420 0.646117373484 -1556.47363594730 -0.734092873106 -1556.32144503747 0.152190909837 -1556.61658413857 -0.295139101099 -1556.62634173721 -0.009757598647 -1556.62825319165 -0.001911454441 -1556.62891859958 -0.000665407924 -1556.62895593028 -0.000037330697 -1556.62898021889 -0.000024288610 -1556.62899620746 -0.000015988573 -1556.62901381482 -0.000017607362 -1556.62902016705 -0.000006352232 -1556.62891380949 0.000106357563 -1556.62892845810 -0.000014648608 -1556.62889152386 0.000036934242 -1556.62892783367 -0.000036309817 -1556.62893048955 -0.000002655879 -1556.62893088191 -0.000000392357 -1556.62893088520 -0.000000003295 -1556.62893088575 -0.000000000544 -1556.62893088589 -0.000000000142 -1556.62893088592 -0.000000000033 -1556.62893089 28 1.549461138513e+03 -1.027132993550e+04 3.845435815484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434404 IEndB= 434404 NGot= 939524096 MDV= 939243603 LenX= 939243603 LenY= 939106262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523192 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.81D+03 3.33D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+03 7.28D+00. 159 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.92D+00 1.00D-01. 159 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.65D-03 2.78D-03. 132 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.74D-07 5.51D-05. 24 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.17D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 795 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.133 -11.456 309.081 25.274 18.970 304.021 664.085 -50.702 580.638 133.091 85.421 698.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15530.700S 2018-04-14T15:03:49.000+02:00 -18.83104 -18.83036 -18.82567 -18.82547 -18.81891 -18.76827 -14.24130 -14.23651 -14.07543 -14.06696 -10.03590 -10.01506 -10.01299 -10.01061 -9.98199 -9.98067 -9.97778 -9.97592 -9.96985 -9.95556 -9.95365 -9.93809 -9.92462 -9.92248 -9.92213 -9.92146 -9.91879 -9.91621 -9.91322 -9.90910 -9.90768 -9.90736 -9.89464 -1.14059 -1.13616 -0.99785 -0.98586 -0.98156 -0.97966 -0.89049 -0.86567 -0.83729 -0.79425 -0.79334 -0.77477 -0.77357 -0.72055 -0.70474 -0.69259 -0.68966 -0.68684 -0.68087 -0.67738 -0.65259 -0.63411 -0.61041 -0.58779 -0.56495 -0.56008 -0.55735 -0.55709 -0.53743 -0.53051 -0.51603 -0.50233 -0.49835 -0.49718 -0.49308 -0.49153 -0.48815 -0.48696 -0.48218 -0.47025 -0.46599 -0.45245 -0.44547 -0.44074 -0.42540 -0.41710 -0.41524 -0.41022 -0.40698 -0.40032 -0.39639 -0.39381 -0.39054 -0.38808 -0.38382 -0.37892 -0.37660 -0.37448 -0.36491 -0.36027 -0.34535 -0.33974 -0.33575 -0.32827 -0.31983 -0.31818 -0.31595 -0.30217 -0.30089 -0.30000 -0.29466 -0.29039 -0.28757 -0.28089 -0.27969 -0.26787 -0.26265 -0.25542 -0.24560 -0.24274 -0.23627 -0.22983 -0.22812 -0.18250 -0.16959 -0.16321 -0.10898 -0.07525 -0.06338 -0.05669 -0.05163 -0.04507 -0.04147 -0.00703 0.01349 0.04104 0.04936 0.05613 0.06058 0.06701 0.07223 0.07730 0.08387 0.08959 0.09279 0.09622 0.09989 0.10448 0.10695 0.11207 0.11729 0.12311 0.12472 0.12735 0.13075 0.13189 0.13445 0.14281 0.14381 0.15289 0.15459 0.15876 0.16327 0.16483 0.16985 0.17348 0.17821 0.17900 0.18319 0.18621 0.19062 0.19430 0.20311 0.20954 0.21322 0.21536 0.22232 0.22322 0.23132 0.23323 0.24032 0.24568 0.24854 0.25088 0.25856 0.26220 0.26681 0.26936 0.27358 0.27592 0.27759 0.28271 0.28517 0.29187 0.29496 0.29839 0.31279 0.31697 0.32165 0.32627 0.32855 0.33289 0.33520 0.33788 0.34091 0.34484 0.34706 0.35007 0.35374 0.35588 0.36140 0.36493 0.36832 0.37663 0.37925 0.38215 0.38654 0.38752 0.38909 0.39763 0.40247 0.40577 0.41082 0.41161 0.41483 0.41962 0.42387 0.42548 0.43360 0.43584 0.44910 0.45422 0.46190 0.46452 0.47651 0.49014 0.49344 0.49550 0.50011 0.51063 0.51285 0.51672 0.52002 0.52153 0.53299 0.53424 0.53714 0.53993 0.55103 0.56119 0.56142 0.57685 0.58688 0.59890 0.60508 0.61342 0.61941 0.62655 0.63146 0.63571 0.64028 0.64719 0.64831 0.65529 0.66148 0.66677 0.66854 0.67653 0.68358 0.69748 0.70635 0.70929 0.71423 0.71780 0.73558 0.73830 0.75881 0.76647 0.77668 0.78305 0.79672 0.80876 0.82279 0.84084 0.86185 0.86539 0.87767 0.89003 0.89288 0.90002 0.90637 0.91319 0.92921 0.93972 0.95094 0.95697 0.96025 0.96741 0.98188 0.98804 1.00186 1.00522 1.00931 1.02686 1.03644 1.05451 1.05785 1.06380 1.06460 1.07315 1.08022 1.10133 1.11051 1.11238 1.12053 1.12834 1.13770 1.15769 1.17961 1.20111 1.20693 1.22141 1.24063 1.24864 1.26976 1.29728 1.30817 1.32999 1.33482 1.35623 1.37182 1.39048 1.40020 1.42291 1.48773 1.50847 1.52830 1.53817 1.54995 1.62611 1.68420 1.71238 1.74894 1.75650 22.23757 22.29220 22.33169 22.47994 22.49557 22.51084 22.53433 22.54449 22.54861 22.55885 22.57394 22.59981 22.61172 22.62684 22.63182 22.64382 22.65562 22.66387 22.67795 22.71519 22.73369 22.77204 22.78450 31.30237 31.33289 31.49569 31.55570 41.42092 41.42675 41.48928 41.52026 41.53390 41.54162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234492 -0.244047 -0.180314 -0.198434 -0.183500 -0.177486 -0.131895 -0.126125 0.021317 0.020146 -0.347740 -0.412955 -0.298040 0.540253 0.110059 0.429824 -0.420133 -0.380300 0.362148 -0.351815 -0.392791 -0.245879 -0.240941 -0.501615 -0.521699 -0.435033 -0.339593 0.448332 -0.238170 0.435582 0.431274 -0.513127 -0.808341 0.261225 0.260653 0.273725 0.242278 0.227131 0.233976 0.287846 0.243202 0.260828 0.239737 0.230493 0.318594 0.324150 0.230658 0.229810 0.235167 0.340585 0.229396 0.224473 0.231603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5339 16.5782 25.0157 32.2075 40.1953 43.3879 51.2188 52.8247 58.9180 68.4610 85.6598 112.4203 116.1081 126.3971 131.6491 146.7661 161.7420 192.4124 212.8664 225.0173 230.6856 262.4914 272.4527 292.1181 298.6712 316.3235 336.4992 341.3283 364.0543 375.0942 391.8232 403.8671 404.5308 425.5762 437.0520 460.9900 463.2698 489.7589 500.6603 515.2307 523.0736 542.8864 581.9028 595.0353 615.2205 629.0005 634.7908 665.7432 674.3456 682.7819 698.6353 706.6680 710.2834 722.4194 725.6119 736.2175 744.4103 772.6445 778.7401 803.4144 810.2002 831.6550 840.7171 847.4836 862.3371 869.3018 890.2744 932.3531 935.2639 937.3915 957.6221 965.9709 967.0392 971.5872 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